[2-(piperidin-1-ylmethyl)phenyl]methanol hydrochloride

• ChemBase编号: 143703
• 分子式: C13H20ClNO
• 平均质量: 241.757
• 单一同位素质量: 241.12334195
• SMILES: c1ccc(c(c1)CN1CCCCC1)CO.Cl
• Canonical SMILES: OCc1ccccc1CN1CCCCC1.Cl
• InChI: InChI=1S/C13H19NO.ClH/c15-11-13-7-3-2-6-12(13)10-14-8-4-1-5-9-14;/h2-3,6-7,15H,1,4-5,8-11H2;1H
• InChIKey: NRYGNJJHVIUUSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(piperidin-1-ylmethyl)phenyl]methanol hydrochloride
• IUPAC传统名: [2-(piperidin-1-ylmethyl)phenyl]methanol hydrochloride
• 别名: [2-(Piperidin-1-ylmethyl)phenyl]methanol hydrochloride

登记号

• MDL号: MFCD03130862
• PubChem SID: 162237920
• PubChem CID: 2904581

理论计算性质

• Acid pKa: 14.9461355
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1731344
• LogD (pH = 7.4): 0.4463352
• Log P: 1.997659
• 摩尔折射率: 63.5586 cm^3
• 极化性: 24.648058 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C13H20ClNO

详细说明

Sigma Aldrich - CBR00741

Other Notes
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